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NCID-ZINC01606530

 MMsINC code: MMs02258493
Type: Neutral
Formula: C14H22N3+
SMILES:   [NH+]=1CCCNC=1c1ccc(NCC(C)C)cc1
InChI:   InChI=1/C14H21N3/c1-11(2)10-17-13-6-4-12(5-7-13)14-15-8-3-9-16-14/h4-7,11,17H,3,8-10H2,1-2H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.26724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.351 g/mol  logS: -2.47921  SlogP: 0.575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354711  Sterimol/B1: 2.55192  Sterimol/B2: 2.97519  Sterimol/B3: 3.24008
  Sterimol/B4: 4.91881  Sterimol/L: 16.7845 
 
 Surface and Volume Properties
  Accessible surface: 509.544  Positive charged surface: 401.643  Negative charged surface: 107.901  Volume: 255.375
  Hydrophobic surface: 399.296  Hydrophilic surface: 110.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02258494
NCID-ZINC01606530